Diffusion-controlled reactions modeling in Geant4-DNA
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389005%3A_____%2F14%3A00433589" target="_blank" >RIV/61389005:_____/14:00433589 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jcp.2014.06.011" target="_blank" >http://dx.doi.org/10.1016/j.jcp.2014.06.011</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jcp.2014.06.011" target="_blank" >10.1016/j.jcp.2014.06.011</a>
Alternative languages
Result language
angličtina
Original language name
Diffusion-controlled reactions modeling in Geant4-DNA
Original language description
This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (I) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k-d tree data structure for quickly locating, for a given molecule, its closest reactants. The performance advantage is presented in terms of complexity, and the accuracy of the new algorithm isdemonstrated by simulating radiation chemistry in the context of the Geant4-DNA project. Application The time-dependent radiolytic yields of the main chemical species formed after irradiation are computed for incident protons at differen
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
—
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Computational Physics
ISSN
0021-9991
e-ISSN
—
Volume of the periodical
274
Issue of the periodical within the volume
OCT
Country of publishing house
US - UNITED STATES
Number of pages
42
Pages from-to
841-882
UT code for WoS article
000340335800044
EID of the result in the Scopus database
—